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Three stacking sequences for the Ti-terminated interface: (a) OT, (b) HCP, and (c) MT. Dark spheres: B atoms, larger gray spheres: Ti atoms, and smaller gray spheres: Al atoms.
Charge density difference contours for Ti- (a) and B-terminated (b) interfaces taken along the plane. The charge density difference is given by the total charge density of the interface system minus that of the isolated and Al slabs of the same supercell. The dashed lines indicate the location of the interfaces. The solid (dotted) lines indicate electron accumulation (depletion).
Interfacial energies of HCP interfaces as function of , i.e., the difference between the Ti chemical potential in the slab and its value for the pure Ti bulk phase. The vertical dash dotted lines indicate the ultimate Ti chemical potential values where bulk and could form.
Relaxed work of adhesion and interfacial separation for the interface structures.
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